3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide

C25H25N5O3S — CID 155528351

IUPAC3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide
SMILESNc1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C25H25N5O3S/c26-25-22(4-2-13-29-25)19-9-6-18(7-10-19)8-11-24(31)28-15-16-30-34(32,33)23-5-1-3-20-17-27-14-12-21(20)23/h1-7,9-10,12-14,17,30H,8,11,15-16H2,(H2,26,29)(H,28,31)
InChIKeyRQIMKIMJSARXLE-UHFFFAOYSA-N
MW475.57 g/mol
LogP2.91
Rot. Bonds9

About 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide

3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide (PubChem CID 155528351) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide
PubChem CID155528351
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide
SMILESNc1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C25H25N5O3S/c26-25-22(4-2-13-29-25)19-9-6-18(7-10-19)8-11-24(31)28-15-16-30-34(32,33)23-5-1-3-20-17-27-14-12-21(20)23/h1-7,9-10,12-14,17,30H,8,11,15-16H2,(H2,26,29)(H,28,31)
InChIKeyRQIMKIMJSARXLE-UHFFFAOYSA-N
XLogP2.91
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
The IUPAC name of 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide (CID 155528351) is 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide.
What is the SMILES notation for 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
The canonical SMILES for 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide is Nc1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
The InChIKey is RQIMKIMJSARXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c26-25-22(4-2-13-29-25)19-9-6-18(7-10-19)8-11-24(31)28-15-16-30-34(32,33)23-5-1-3-20-17-27-14-12-21(20)23/h1-7,9-10,12-14,17,30H,8,11,15-16H2,(H2,26,29)(H,28,31).
What are the key properties of 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide?
3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide has a molecular weight of 475.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-3-pyridinyl)phenyl]-N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]propanamide is sourced from PubChem (CID 155528351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).